TITLE

Relativistic all-electron ab initio calculations of ground and excited states of LiHg including spin–orbit effects

AUTHOR(S)
Gleichmann, Matthias M.; Hess, Bernd A.
PUB. DATE
December 1994
SOURCE
Journal of Chemical Physics;12/1/1994, Vol. 101 Issue 11, p9691
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We present the results of relativistic all-electron ab initio calculations on LiHg including spin–orbit effects. Kinematical relativistic effects were taken into account by use of the spin-free no-pair Hamiltonian obtained from a second-order Douglas–Kroll transformation, the spin–orbit coupling by use of a relativistically corrected spin–orbit operator also based on the Douglas–Kroll transformation, which was used for the first time within molecular calculations. From these calculations, the dissociation and transition energies of the ground state and seven excited states of the LiHg excimer as well as their spectroscopic parameters were determined. The results are in good agreement with the existing experimental data. © 1994 American Institute of Physics.
ACCESSION #
7610394

 

Related Articles

  • NCNO → CN+NO: Complete NO(E, V, R) and CN(V, R) nascent population distributions from well-characterized monoenergetic unimolecular reactions. Qian, C. X. W.; Noble, M.; Nadler, I.; Reisler, H.; Wittig, C. // Journal of Chemical Physics;12/1/1985, Vol. 83 Issue 11, p5573 

    We report detailed vibrational, rotational, and electronic (V, R, E) distributions of nascent NO(X 2Π) deriving from monoenergetic unimolecular reactions of jet-cooled NCNO. Excitation is via the A 1A″ ← X 1A’ system above dissociation threshold (17 085±5 cm-1), and...

  • Excitation of the OI (3s 5S0–3p 5P; λ7774 Ã…) multiplet by electron impact on O2. Erdman, P. W.; Zipf, E. C. // Journal of Chemical Physics;10/15/1987, Vol. 87 Issue 8, p4540 

    We have measured the absolute cross section value and emission linewidths of the OI (3s5S0–3p5P; λ7774 Å) multiplet excited by electron impact on O2. The 3p5P cross section, which was measured from threshold to 400 eV, is large, with a value of 4.23×10-18 cm2 ±14% measured...

  • The effect of a conical intersection on cross sections for collision-induced dissociation. Blais, Normand C.; Truhlar, Donald G.; Mead, C. Alden // Journal of Chemical Physics;11/15/1988, Vol. 89 Issue 10, p6204 

    The cross section for H+H2(v, j)→3H, where v and j denote selected vibrational and rotational quantum numbers, is calculated by the quasiclassical trajectory method, using trajectory surface hopping to include the effect of the first excited electronic state which has a conical...

  • The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states. Visscher, L.; Saue, T.; Nieuwpoort, W. C.; Faegri, K.; Gropen, O. // Journal of Chemical Physics;11/1/1993, Vol. 99 Issue 9, p6704 

    Fully relativistic all-electron self-consistent field calculations based on the Dirac–Coulomb Hamiltonian have been performed on the three lowest lying states of the PtH molecule. The resulting four-component Dirac–Hartree–Fock (DHF) molecular spinors are subsequently used...

  • Quadruply excited beryllium-like atoms – a semiclassical model. Simonović, N.; Grujić, P. // European Physical Journal D -- Atoms, Molecules, Clusters & Opti;Apr2007, Vol. 42 Issue 1, p1 

    The semiclassical spectrum of quadruply highly excited four-electron atomic systems has been calculated for the plane model of equivalent electrons. The energy of the system consists of rotational and vibrational modes within the circular skeleton orbit approximation, as used in a previous...

  • Theoretical study of the dissociative recombination of NO+ with slow electrons. Sun, Hosung; Nakamura, Hiroki // Journal of Chemical Physics;11/1/1990, Vol. 93 Issue 9, p6491 

    The multichannel quantum defect theory (MQDT) has been applied to the dissociative recombination of NO+ by collisions with slow electrons. The Rydberg states (superexcited states of the second kind) are fully incorporated by using the quantum defect functions. Five valence-type dissociative...

  • A theoretical study of the low-lying excited electronic states of thiocarbonyl chlorofluoride and their dissociation pathways. Kunhye Lee; Kyoung Koo Baeck // Journal of Chemical Physics;12/21/2007, Vol. 127 Issue 23, p234301 

    The spectroscopic constants for the ground (X 1A1) and low-lying triplet and singlet excited states (ã 3A″,Ã 1A″,B 1A′) of thiocarbonyl chlorofluoride (ClFCS) were obtained using the equation-of-motion coupled-cluster singles and doubles method. The calculated vibrational...

  • Decomposition of excited electronic state s-tetrazine and its energetic derivatives. Guo, Yuanqing; Bhattacharya, Atanu; Bernstein, Elliot R. // Journal of Chemical Physics;1/14/2011, Vol. 134 Issue 2, p024318 

    Decomposition of excited electronic state s-tetrazine and its energetic derivatives, such as 3-amino-6-chloro-1,2,4,5-tetrazine-2,4-dioxide (ACTO), and 3,3′-azobis (6-amino-1,2,4,5-tetrazine)-mixed N-oxides (DAATO3.5), is investigated through laser excitation and resonance enhanced multi...

  • The isotope dependence of dissociative recombination via the indirect mechanism. Pratt, S. T.; Jungen, Ch. // Journal of Chemical Physics;11/7/2012, Vol. 137 Issue 17, p174306 

    A recently derived analytic formula for the low-energy dissociative recombination of molecular ions and electrons involving capture into vibrationally excited Rydberg states provides a simple expression for the isotope dependence of the process. This expression depends only on the ratio of the...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics